1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea

C20H26N4O2S2 — CID 8683712

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=S)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C20H26N4O2S2/c1-13-9-14(2)11-16(10-13)22-20(28)24-23-19(27)21-8-7-15-5-6-17(25-3)18(12-15)26-4/h5-6,9-12H,7-8H2,1-4H3,(H2,21,23,27)(H2,22,24,28)
InChIKeyNIDKHRIJENGXBG-UHFFFAOYSA-N
MW418.59 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 8683712) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID8683712
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=S)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C20H26N4O2S2/c1-13-9-14(2)11-16(10-13)22-20(28)24-23-19(27)21-8-7-15-5-6-17(25-3)18(12-15)26-4/h5-6,9-12H,7-8H2,1-4H3,(H2,21,23,27)(H2,22,24,28)
InChIKeyNIDKHRIJENGXBG-UHFFFAOYSA-N
XLogP3.23
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8600105
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
CID 8600100
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 2291243
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea (CID 8683712) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea is COc1ccc(CCNC(=S)NNC(=S)Nc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is NIDKHRIJENGXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-13-9-14(2)11-16(10-13)22-20(28)24-23-19(27)21-8-7-15-5-6-17(25-3)18(12-15)26-4/h5-6,9-12H,7-8H2,1-4H3,(H2,21,23,27)(H2,22,24,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 418.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8683712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).