1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C19H23N3OS2 — CID 9157618

IUPAC1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)[C@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C19H23N3OS2/c1-13(2)15-9-11-16(12-10-15)20-19(24)22-21-18(23)14(3)25-17-7-5-4-6-8-17/h4-14H,1-3H3,(H,21,23)(H2,20,22,24)/t14-/m0/s1
InChIKeyVWOHGYFEIWHIJX-AWEZNQCLSA-N
MW373.55 g/mol
LogP4.31
Rot. Bonds5

About 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9157618) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9157618
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)[C@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C19H23N3OS2/c1-13(2)15-9-11-16(12-10-15)20-19(24)22-21-18(23)14(3)25-17-7-5-4-6-8-17/h4-14H,1-3H3,(H,21,23)(H2,20,22,24)/t14-/m0/s1
InChIKeyVWOHGYFEIWHIJX-AWEZNQCLSA-N
XLogP4.31
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 19712403
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
N-(4-aminophenyl)-2-phenylsulfanylpropanamide
CID 43187412
(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
CID 9271834
N-[(2S)-3-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]butan-2-yl]acetamide
CID 9157611
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 22782289
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
(2R)-N-(4-acetylphenyl)-2-phenylsulfanylpropanamide
CID 2501504
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
N-(4-ethylphenyl)-2-phenylsulfanylpropanamide
CID 2928214

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9157618) is 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)[C@H](C)Sc2ccccc2)cc1.
What is the InChIKey of 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is VWOHGYFEIWHIJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-13(2)15-9-11-16(12-10-15)20-19(24)22-21-18(23)14(3)25-17-7-5-4-6-8-17/h4-14H,1-3H3,(H,21,23)(H2,20,22,24)/t14-/m0/s1.
What are the key properties of 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 373.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9157618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).