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

C14H19N3O4S — CID 102566392

IUPACN-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19N3O4S/c1-2-13(18)15-10-3-5-11(6-4-10)16-14(19)17-12-7-8-22(20,21)9-12/h3-6,12H,2,7-9H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyMKTDWRXIYVOXSB-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.34
Rot. Bonds4

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

N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide (PubChem CID 102566392) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
PubChem CID102566392
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19N3O4S/c1-2-13(18)15-10-3-5-11(6-4-10)16-14(19)17-12-7-8-22(20,21)9-12/h3-6,12H,2,7-9H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyMKTDWRXIYVOXSB-UHFFFAOYSA-N
XLogP1.34
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]formamide
CID 102566557
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
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
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
CID 102566476
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide?
The IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide (CID 102566392) is N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide.
What is the SMILES notation for N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide?
The canonical SMILES for N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide?
The InChIKey is MKTDWRXIYVOXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-2-13(18)15-10-3-5-11(6-4-10)16-14(19)17-12-7-8-22(20,21)9-12/h3-6,12H,2,7-9H2,1H3,(H,15,18)(H2,16,17,19).
What are the key properties of N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide?
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide has a molecular weight of 325.39 g/mol, XLogP of 1.34, 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]propanamide is sourced from PubChem (CID 102566392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).