1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea

C20H27N5O3S2 — CID 166669331

IUPAC1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea
SMILESCOc1ccc(/N=C(\SC)SCc2c(C)cccc2N(N)C(=O)N(C)N)cc1OC
InChIInChI=1S/C20H27N5O3S2/c1-13-7-6-8-16(25(22)20(26)24(2)21)15(13)12-30-19(29-5)23-14-9-10-17(27-3)18(11-14)28-4/h6-11H,12,21-22H2,1-5H3/b23-19+
InChIKeyUVLCVLIZIMQQMR-FCDQGJHFSA-N
MW449.60 g/mol
LogP3.90
Rot. Bonds6

About 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea

1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea (PubChem CID 166669331) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea
PubChem CID166669331
Molecular FormulaC20H27N5O3S2
Molecular Weight449.60 g/mol
Exact Mass449.16
IUPAC Name1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea
SMILESCOc1ccc(/N=C(\SC)SCc2c(C)cccc2N(N)C(=O)N(C)N)cc1OC
InChIInChI=1S/C20H27N5O3S2/c1-13-7-6-8-16(25(22)20(26)24(2)21)15(13)12-30-19(29-5)23-14-9-10-17(27-3)18(11-14)28-4/h6-11H,12,21-22H2,1-5H3/b23-19+
InChIKeyUVLCVLIZIMQQMR-FCDQGJHFSA-N
XLogP3.90
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine
CID 166669433
1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
CID 129109978
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109994
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
CID 144597779
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109733
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
CID 144597778
1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
CID 144934037

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea (CID 166669331) is 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea is COc1ccc(/N=C(\SC)SCc2c(C)cccc2N(N)C(=O)N(C)N)cc1OC.
What is the InChIKey of 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea?
The InChIKey is UVLCVLIZIMQQMR-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c1-13-7-6-8-16(25(22)20(26)24(2)21)15(13)12-30-19(29-5)23-14-9-10-17(27-3)18(11-14)28-4/h6-11H,12,21-22H2,1-5H3/b23-19+.
What are the key properties of 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea has a molecular weight of 449.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 166669331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).