3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium

C19H28N3S2+ — CID 9096422

IUPAC3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium
SMILESCCc1ccc([C@H](NC(=S)NCCC[NH+](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)/p+1/t18-/m0/s1
InChIKeyDEJLAOPXUDAUOM-SFHVURJKSA-O
MW362.59 g/mol
LogP2.40
Rot. Bonds8

About 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium

3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium (PubChem CID 9096422) has the molecular formula C19H28N3S2+ and a molecular weight of 362.59 g/mol. Its IUPAC name is 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium
PubChem CID9096422
Molecular FormulaC19H28N3S2+
Molecular Weight362.59 g/mol
Exact Mass362.17
IUPAC Name3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium
SMILESCCc1ccc([C@H](NC(=S)NCCC[NH+](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)/p+1/t18-/m0/s1
InChIKeyDEJLAOPXUDAUOM-SFHVURJKSA-O
XLogP2.40
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9096426
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
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
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(trifluoromethyl)benzamide
CID 46572832
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
CID 2210044
2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8769647
(4-ethylphenyl)-thiophen-2-ylmethanol
CID 61104575
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55499002
1-(3-methoxypropyl)-3-(2-methyl-1-thiophen-2-ylpropyl)thiourea
CID 115573195

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium?
The IUPAC name of 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium (CID 9096422) is 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium is CCc1ccc([C@H](NC(=S)NCCC[NH+](C)C)c2cccs2)cc1.
What is the InChIKey of 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium?
The InChIKey is DEJLAOPXUDAUOM-SFHVURJKSA-O. 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)/p+1/t18-/m0/s1.
What are the key properties of 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium?
3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium has a molecular weight of 362.59 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium is sourced from PubChem (CID 9096422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).