1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea

C23H25N3O2S2 — CID 100658733

IUPAC1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C23H25N3O2S2/c1-17-10-7-8-15-21(17)22(18-11-5-4-6-12-18)25-23(29)24-19-13-9-14-20(16-19)26(2)30(3,27)28/h4-16,22H,1-3H3,(H2,24,25,29)/t22-/m0/s1
InChIKeyYWEJQXZXODSZGS-QFIPXVFZSA-N
MW439.61 g/mol
LogP4.47
Rot. Bonds6

About 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100658733) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
PubChem CID100658733
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C23H25N3O2S2/c1-17-10-7-8-15-21(17)22(18-11-5-4-6-12-18)25-23(29)24-19-13-9-14-20(16-19)26(2)30(3,27)28/h4-16,22H,1-3H3,(H2,24,25,29)/t22-/m0/s1
InChIKeyYWEJQXZXODSZGS-QFIPXVFZSA-N
XLogP4.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217034
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(1-phenylethyl)thiourea
CID 133197047
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1S)-1-phenylethyl]thiourea
CID 100583440
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-fluorophenyl)-3-[(R)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658558
1-(3-fluorophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215719
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
(2S)-2-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenylacetamide
CID 125054821
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea (CID 100658733) is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea is Cc1ccccc1[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is YWEJQXZXODSZGS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-17-10-7-8-15-21(17)22(18-11-5-4-6-12-18)25-23(29)24-19-13-9-14-20(16-19)26(2)30(3,27)28/h4-16,22H,1-3H3,(H2,24,25,29)/t22-/m0/s1.
What are the key properties of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea?
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 439.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100658733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).