1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea

C16H16Cl2N2OS — CID 40648044

IUPAC1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H16Cl2N2OS/c1-10(15(21)11-5-3-2-4-6-11)19-16(22)20-12-7-8-13(17)14(18)9-12/h2-10,15,21H,1H3,(H2,19,20,22)/t10-,15-/m1/s1
InChIKeyVWZCNLAZEHKBHE-MEBBXXQBSA-N
MW355.29 g/mol
LogP4.40
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea

1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea (PubChem CID 40648044) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
PubChem CID40648044
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H16Cl2N2OS/c1-10(15(21)11-5-3-2-4-6-11)19-16(22)20-12-7-8-13(17)14(18)9-12/h2-10,15,21H,1H3,(H2,19,20,22)/t10-,15-/m1/s1
InChIKeyVWZCNLAZEHKBHE-MEBBXXQBSA-N
XLogP4.40
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648030
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea (CID 40648044) is 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea is C[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea?
The InChIKey is VWZCNLAZEHKBHE-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c1-10(15(21)11-5-3-2-4-6-11)19-16(22)20-12-7-8-13(17)14(18)9-12/h2-10,15,21H,1H3,(H2,19,20,22)/t10-,15-/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea?
1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea has a molecular weight of 355.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 40648044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).