1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea

C15H16ClN3O3S2 — CID 139842839

IUPAC1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
SMILESCNC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)s1
InChIInChI=1S/C15H16ClN3O3S2/c1-17-15(20)19-18-14(10-3-5-11(16)6-4-10)13-8-7-12(23-13)9-24(2,21)22/h3-8H,9H2,1-2H3,(H2,17,19,20)
InChIKeyJYBOPCLGRWINKL-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.63
Rot. Bonds5

About 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea

1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea (PubChem CID 139842839) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
PubChem CID139842839
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Name1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
SMILESCNC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)s1
InChIInChI=1S/C15H16ClN3O3S2/c1-17-15(20)19-18-14(10-3-5-11(16)6-4-10)13-8-7-12(23-13)9-24(2,21)22/h3-8H,9H2,1-2H3,(H2,17,19,20)
InChIKeyJYBOPCLGRWINKL-UHFFFAOYSA-N
XLogP2.63
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842844
N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide
CID 139842927
chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842855
methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate
CID 24848501
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
N-[(4-chlorophenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 31987355
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
CID 11810927

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea?
The IUPAC name of 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea (CID 139842839) is 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea.
What is the SMILES notation for 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea?
The canonical SMILES for 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea is CNC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CS(C)(=O)=O)s1.
What is the InChIKey of 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea?
The InChIKey is JYBOPCLGRWINKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c1-17-15(20)19-18-14(10-3-5-11(16)6-4-10)13-8-7-12(23-13)9-24(2,21)22/h3-8H,9H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea?
1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea has a molecular weight of 385.90 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea is sourced from PubChem (CID 139842839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).