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

C17H29N3S — CID 8659730

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NCCN(C(C)C)C(C)C)cc1
InChIInChI=1S/C17H29N3S/c1-6-15-7-9-16(10-8-15)19-17(21)18-11-12-20(13(2)3)14(4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,21)
InChIKeyNHTWTFHYPXDKFI-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.65
Rot. Bonds7

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea (PubChem CID 8659730) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
PubChem CID8659730
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NCCN(C(C)C)C(C)C)cc1
InChIInChI=1S/C17H29N3S/c1-6-15-7-9-16(10-8-15)19-17(21)18-11-12-20(13(2)3)14(4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,21)
InChIKeyNHTWTFHYPXDKFI-UHFFFAOYSA-N
XLogP3.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8743081
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
CID 47510248
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
CID 8615986

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea (CID 8659730) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NCCN(C(C)C)C(C)C)cc1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea?
The InChIKey is NHTWTFHYPXDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-6-15-7-9-16(10-8-15)19-17(21)18-11-12-20(13(2)3)14(4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea?
1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea has a molecular weight of 307.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 8659730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).