1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea

C20H18ClN3OS — CID 12674110

IUPAC1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C20H18ClN3OS/c1-13-11-16(21)9-10-18(13)22-20(26)24-23-19(25)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11H,12H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyKNRNUSHKVHLVKX-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.36
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea

1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea (PubChem CID 12674110) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
PubChem CID12674110
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C20H18ClN3OS/c1-13-11-16(21)9-10-18(13)22-20(26)24-23-19(25)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11H,12H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyKNRNUSHKVHLVKX-UHFFFAOYSA-N
XLogP4.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-methyl-4-[3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]phenyl]phenyl]-2-naphthalen-1-ylacetamide
CID 5046552
2-(4-chlorophenyl)-N'-(2-naphthalen-1-ylacetyl)acetohydrazide
CID 4936833
N'-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945452
1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778596
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
4-chloro-N'-(2-naphthalen-1-ylacetyl)benzohydrazide
CID 3396166
N-(4-chloro-2-methylphenyl)-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84568214
N-(4-chloro-2-methylphenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996571
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 54784453
3,5-dimethyl-N'-(2-naphthalen-1-ylacetyl)benzohydrazide
CID 42386156
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea (CID 12674110) is 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea is Cc1cc(Cl)ccc1NC(=S)NNC(=O)Cc1cccc2ccccc12.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
The InChIKey is KNRNUSHKVHLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-13-11-16(21)9-10-18(13)22-20(26)24-23-19(25)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11H,12H2,1H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea has a molecular weight of 383.90 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea is sourced from PubChem (CID 12674110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).