N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide

C12H15N3O4S — CID 102566557

IUPACN-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
SMILESO=CNc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15N3O4S/c16-8-13-9-1-3-10(4-2-9)14-12(17)15-11-5-6-20(18,19)7-11/h1-4,8,11H,5-7H2,(H,13,16)(H2,14,15,17)
InChIKeyMDTMBEKCKCELSP-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.56
Rot. Bonds4

About N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide

N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide (PubChem CID 102566557) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
PubChem CID102566557
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
SMILESO=CNc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15N3O4S/c16-8-13-9-1-3-10(4-2-9)14-12(17)15-11-5-6-20(18,19)7-11/h1-4,8,11H,5-7H2,(H,13,16)(H2,14,15,17)
InChIKeyMDTMBEKCKCELSP-UHFFFAOYSA-N
XLogP0.56
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzoyl]piperidine-4-carboxamide
CID 39342102
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide?
The IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide (CID 102566557) is N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide.
What is the SMILES notation for N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide?
The canonical SMILES for N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide is O=CNc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide?
The InChIKey is MDTMBEKCKCELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-8-13-9-1-3-10(4-2-9)14-12(17)15-11-5-6-20(18,19)7-11/h1-4,8,11H,5-7H2,(H,13,16)(H2,14,15,17).
What are the key properties of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide?
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide has a molecular weight of 297.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide is sourced from PubChem (CID 102566557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).