1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea

C17H18ClN3O3S2 — CID 71885493

IUPAC1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCC(=NNC(=O)NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClN3O3S2/c1-11(20-21-17(22)19-14-8-9-26(23,24)10-14)15-6-7-16(25-15)12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H2,19,21,22)
InChIKeyYMCVOAVRLPCHSX-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.28
Rot. Bonds4

About 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea

1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 71885493) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID71885493
Molecular FormulaC17H18ClN3O3S2
Molecular Weight411.94 g/mol
Exact Mass411.05
IUPAC Name1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCC(=NNC(=O)NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClN3O3S2/c1-11(20-21-17(22)19-14-8-9-26(23,24)10-14)15-6-7-16(25-15)12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H2,19,21,22)
InChIKeyYMCVOAVRLPCHSX-UHFFFAOYSA-N
XLogP3.28
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.28
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

(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42945686
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 129432060
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 108908483
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide;hydrochloride
CID 119457422
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 41137277
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 110298713
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
5-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]thiadiazole-4-carboxamide
CID 95740908
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea (CID 71885493) is 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea is CC(=NNC(=O)NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is YMCVOAVRLPCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c1-11(20-21-17(22)19-14-8-9-26(23,24)10-14)15-6-7-16(25-15)12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H2,19,21,22).
What are the key properties of 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea?
1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 411.94 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 71885493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).