1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea

C12H17N3O3S — CID 81039941

IUPAC1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea
SMILESNc1cccc(NC(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H17N3O3S/c13-9-3-1-4-10(7-9)15-12(16)14-8-11-5-2-6-19(11,17)18/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,15,16)
InChIKeySACHNUDNXNMSPG-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.97
Rot. Bonds3

About 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea

1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea (PubChem CID 81039941) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea
PubChem CID81039941
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea
SMILESNc1cccc(NC(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C12H17N3O3S/c13-9-3-1-4-10(7-9)15-12(16)14-8-11-5-2-6-19(11,17)18/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,15,16)
InChIKeySACHNUDNXNMSPG-UHFFFAOYSA-N
XLogP0.97
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 115344693
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 97082977
N-(3-bromophenyl)-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038558
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81316604
3-[(3-aminophenyl)carbamoylamino]propanamide
CID 43553830
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 102566887

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea (CID 81039941) is 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea is Nc1cccc(NC(=O)NCC2CCCS2(=O)=O)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The InChIKey is SACHNUDNXNMSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-9-3-1-4-10(7-9)15-12(16)14-8-11-5-2-6-19(11,17)18/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,15,16).
What are the key properties of 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea has a molecular weight of 283.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea is sourced from PubChem (CID 81039941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).