(naphthalen-1-ylcarbamothioylamino)urea

C12H12N4OS — CID 4968451

IUPAC(naphthalen-1-ylcarbamothioylamino)urea
SMILESNC(=O)NNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C12H12N4OS/c13-11(17)15-16-12(18)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,13,15,17)(H2,14,16,18)
InChIKeyJMKAHOLBRXMJJT-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.71
Rot. Bonds1

About (naphthalen-1-ylcarbamothioylamino)urea

(naphthalen-1-ylcarbamothioylamino)urea (PubChem CID 4968451) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is (naphthalen-1-ylcarbamothioylamino)urea.

Molecular Properties

Compound Name(naphthalen-1-ylcarbamothioylamino)urea
PubChem CID4968451
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name(naphthalen-1-ylcarbamothioylamino)urea
SMILESNC(=O)NNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C12H12N4OS/c13-11(17)15-16-12(18)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,13,15,17)(H2,14,16,18)
InChIKeyJMKAHOLBRXMJJT-UHFFFAOYSA-N
XLogP1.71
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

Alpha-Naphthylthiourea
CID 736366
1-Naphthylurea
CID 81387
1-(2-Naphthyl)-2-thiourea
CID 2829258
4-(1-Naphthyl)-3-thiosemicarbazide
CID 2760175
Mls002920709
CID 5209753
N-Methyl-N'-1-naphthalenylthiourea
CID 2266887
1-Allyl-3-(naphthalen-1-yl)thiourea
CID 1550878
N-(1-Naphthyl)-N'-phenylthiourea
CID 828128
1,1-Dimethyl-4-(1-naphthyl)semicarbazide
CID 226635
4-(3,4-Xylyl)-3-thiosemicarbazide
CID 773786
N-phenyl-2-(4-toluidinocarbothioyl)hydrazinecarboxamide
CID 668308
1,2-Dihydro-1-naphthyl-5H-tetrazole-5-thione
CID 2731701

Frequently Asked Questions

What is the IUPAC name of (naphthalen-1-ylcarbamothioylamino)urea?
The IUPAC name of (naphthalen-1-ylcarbamothioylamino)urea (CID 4968451) is (naphthalen-1-ylcarbamothioylamino)urea.
What is the SMILES notation for (naphthalen-1-ylcarbamothioylamino)urea?
The canonical SMILES for (naphthalen-1-ylcarbamothioylamino)urea is NC(=O)NNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of (naphthalen-1-ylcarbamothioylamino)urea?
The InChIKey is JMKAHOLBRXMJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-11(17)15-16-12(18)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,13,15,17)(H2,14,16,18).
What are the key properties of (naphthalen-1-ylcarbamothioylamino)urea?
(naphthalen-1-ylcarbamothioylamino)urea has a molecular weight of 260.32 g/mol, XLogP of 1.71, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (naphthalen-1-ylcarbamothioylamino)urea is sourced from PubChem (CID 4968451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).