1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea

C22H23N3OS — CID 100747897

IUPAC1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCOc1cccnc1NC(=S)N[C@@H](c1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C22H23N3OS/c1-15-11-12-18(16(2)14-15)20(17-8-5-4-6-9-17)24-22(27)25-21-19(26-3)10-7-13-23-21/h4-14,20H,1-3H3,(H2,23,24,25,27)/t20-/m0/s1
InChIKeyXKGHSWQESRHCLT-FQEVSTJZSA-N
MW377.51 g/mol
LogP4.78
Rot. Bonds5

About 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea

1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea (PubChem CID 100747897) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea
PubChem CID100747897
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCOc1cccnc1NC(=S)N[C@@H](c1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C22H23N3OS/c1-15-11-12-18(16(2)14-15)20(17-8-5-4-6-9-17)24-22(27)25-21-19(26-3)10-7-13-23-21/h4-14,20H,1-3H3,(H2,23,24,25,27)/t20-/m0/s1
InChIKeyXKGHSWQESRHCLT-FQEVSTJZSA-N
XLogP4.78
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.78
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-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747914
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747846
1-(3-methoxy-2-pyridinyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651701
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 133230923
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-(2,5-dimethylphenyl)-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216135

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea?
The IUPAC name of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea (CID 100747897) is 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea is COc1cccnc1NC(=S)N[C@@H](c1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea?
The InChIKey is XKGHSWQESRHCLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-11-12-18(16(2)14-15)20(17-8-5-4-6-9-17)24-22(27)25-21-19(26-3)10-7-13-23-21/h4-14,20H,1-3H3,(H2,23,24,25,27)/t20-/m0/s1.
What are the key properties of 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea?
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea has a molecular weight of 377.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(3-methoxy-2-pyridinyl)thiourea is sourced from PubChem (CID 100747897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).