1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea

C19H27N3S2 — CID 9096426

IUPAC1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea
SMILESCCc1ccc([C@@H](NC(=S)NCCCN(C)C)c2cccs2)cc1
InChIInChI=1S/C19H27N3S2/c1-4-15-8-10-16(11-9-15)18(17-7-5-14-24-17)21-19(23)20-12-6-13-22(2)3/h5,7-11,14,18H,4,6,12-13H2,1-3H3,(H2,20,21,23)/t18-/m1/s1
InChIKeyDEJLAOPXUDAUOM-GOSISDBHSA-N
MW361.58 g/mol
LogP3.82
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea

1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea (PubChem CID 9096426) has the molecular formula C19H27N3S2 and a molecular weight of 361.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea
PubChem CID9096426
Molecular FormulaC19H27N3S2
Molecular Weight361.58 g/mol
Exact Mass361.16
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea
SMILESCCc1ccc([C@@H](NC(=S)NCCCN(C)C)c2cccs2)cc1
InChIInChI=1S/C19H27N3S2/c1-4-15-8-10-16(11-9-15)18(17-7-5-14-24-17)21-19(23)20-12-6-13-22(2)3/h5,7-11,14,18H,4,6,12-13H2,1-3H3,(H2,20,21,23)/t18-/m1/s1
InChIKeyDEJLAOPXUDAUOM-GOSISDBHSA-N
XLogP3.82
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium
CID 9096422
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9096355
1-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-propylthiourea
CID 9283722
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-ylmethyl)thiourea
CID 9096380
1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216300
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283736
(4-ethylphenyl)-thiophen-2-ylmethanol
CID 61104575
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(trifluoromethyl)benzamide
CID 46572832
1-cyclopropyl-3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283733
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methylphenoxy)acetamide
CID 7669993
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7669917

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea (CID 9096426) is 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea is CCc1ccc([C@@H](NC(=S)NCCCN(C)C)c2cccs2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea?
The InChIKey is DEJLAOPXUDAUOM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N3S2/c1-4-15-8-10-16(11-9-15)18(17-7-5-14-24-17)21-19(23)20-12-6-13-22(2)3/h5,7-11,14,18H,4,6,12-13H2,1-3H3,(H2,20,21,23)/t18-/m1/s1.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea has a molecular weight of 361.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea is sourced from PubChem (CID 9096426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).