1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea

C17H29N3OS — CID 8743081

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCCN(C(C)C)C(C)C)cc1
InChIInChI=1S/C17H29N3OS/c1-13(2)20(14(3)4)11-10-18-17(22)19-12-15-6-8-16(21-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,22)
InChIKeyGCSSZAQQECFARS-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.78
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8743081) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8743081
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCCN(C(C)C)C(C)C)cc1
InChIInChI=1S/C17H29N3OS/c1-13(2)20(14(3)4)11-10-18-17(22)19-12-15-6-8-16(21-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,22)
InChIKeyGCSSZAQQECFARS-UHFFFAOYSA-N
XLogP2.78
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8743080
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-methoxyphenyl)propanamide
CID 78798639
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
CID 8659730
1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
CID 3838733
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 8743081) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCCN(C(C)C)C(C)C)cc1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is GCSSZAQQECFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-13(2)20(14(3)4)11-10-18-17(22)19-12-15-6-8-16(21-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 323.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8743081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).