2-[(carbamothioylamino)carbamoyl]benzamide

C9H10N4O2S — CID 15536924

IUPAC2-[(carbamothioylamino)carbamoyl]benzamide
SMILESNC(=O)c1ccccc1C(=O)NNC(N)=S
InChIInChI=1S/C9H10N4O2S/c10-7(14)5-3-1-2-4-6(5)8(15)12-13-9(11)16/h1-4H,(H2,10,14)(H,12,15)(H3,11,13,16)
InChIKeyNUTYIGPNQLWAFM-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.74
Rot. Bonds2

About 2-[(carbamothioylamino)carbamoyl]benzamide

2-[(carbamothioylamino)carbamoyl]benzamide (PubChem CID 15536924) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[(carbamothioylamino)carbamoyl]benzamide.

Molecular Properties

Compound Name2-[(carbamothioylamino)carbamoyl]benzamide
PubChem CID15536924
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-[(carbamothioylamino)carbamoyl]benzamide
SMILESNC(=O)c1ccccc1C(=O)NNC(N)=S
InChIInChI=1S/C9H10N4O2S/c10-7(14)5-3-1-2-4-6(5)8(15)12-13-9(11)16/h1-4H,(H2,10,14)(H,12,15)(H3,11,13,16)
InChIKeyNUTYIGPNQLWAFM-UHFFFAOYSA-N
XLogP-0.74
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzamidothiourea
CID 781748
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
2-N-acetylbenzene-1,2-dicarboxamide
CID 19607558
2-N-(sulfanylmethyl)benzene-1,2-dicarboxamide
CID 21410227
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
[(2,4-dibromobenzoyl)amino]thiourea
CID 107941941
[(2,6-difluorobenzoyl)amino]thiourea
CID 65217088
2-N-(2-hydroxyprop-2-enyl)benzene-1,2-dicarboxamide
CID 68860620
2-carbamoylbenzoate
CID 3373391
benzene-1,2-dicarboxamide;benzene-1,4-dicarboxamide;4-hydroxybenzamide
CID 157113286

Frequently Asked Questions

What is the IUPAC name of 2-[(carbamothioylamino)carbamoyl]benzamide?
The IUPAC name of 2-[(carbamothioylamino)carbamoyl]benzamide (CID 15536924) is 2-[(carbamothioylamino)carbamoyl]benzamide.
What is the SMILES notation for 2-[(carbamothioylamino)carbamoyl]benzamide?
The canonical SMILES for 2-[(carbamothioylamino)carbamoyl]benzamide is NC(=O)c1ccccc1C(=O)NNC(N)=S.
What is the InChIKey of 2-[(carbamothioylamino)carbamoyl]benzamide?
The InChIKey is NUTYIGPNQLWAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c10-7(14)5-3-1-2-4-6(5)8(15)12-13-9(11)16/h1-4H,(H2,10,14)(H,12,15)(H3,11,13,16).
What are the key properties of 2-[(carbamothioylamino)carbamoyl]benzamide?
2-[(carbamothioylamino)carbamoyl]benzamide has a molecular weight of 238.27 g/mol, XLogP of -0.74, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(carbamothioylamino)carbamoyl]benzamide is sourced from PubChem (CID 15536924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).