(carbamoylamino) N-phenylcarbamodithioate

C8H9N3OS2 — CID 174413845

IUPAC(carbamoylamino) N-phenylcarbamodithioate
SMILESNC(=O)NSC(=S)Nc1ccccc1
InChIInChI=1S/C8H9N3OS2/c9-7(12)11-14-8(13)10-6-4-2-1-3-5-6/h1-5H,(H,10,13)(H3,9,11,12)
InChIKeyVCOHECSJWMSMFS-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.70
Rot. Bonds1

About (carbamoylamino) N-phenylcarbamodithioate

(carbamoylamino) N-phenylcarbamodithioate (PubChem CID 174413845) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (carbamoylamino) N-phenylcarbamodithioate.

Molecular Properties

Compound Name(carbamoylamino) N-phenylcarbamodithioate
PubChem CID174413845
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Name(carbamoylamino) N-phenylcarbamodithioate
SMILESNC(=O)NSC(=S)Nc1ccccc1
InChIInChI=1S/C8H9N3OS2/c9-7(12)11-14-8(13)10-6-4-2-1-3-5-6/h1-5H,(H,10,13)(H3,9,11,12)
InChIKeyVCOHECSJWMSMFS-UHFFFAOYSA-N
XLogP1.70
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenylurea;thiourea
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molecular hydrogen;phenylurea
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benzamide;phenylurea
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sodium;hydride;phenylthiourea
CID 174376840
carbamic acid;methane;phenylcarbamic acid
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ethanol;phenylurea
CID 158950745
4-anilino-4-sulfanylidenebutanamide
CID 140968084
N-(4-anilinophenyl)-4-carbamothioylbenzamide
CID 60559112
phenylsulfanylurea
CID 22219022
[4-(benzylamino)phenyl]urea
CID 43744943
[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate
CID 13071639

Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) N-phenylcarbamodithioate?
The IUPAC name of (carbamoylamino) N-phenylcarbamodithioate (CID 174413845) is (carbamoylamino) N-phenylcarbamodithioate.
What is the SMILES notation for (carbamoylamino) N-phenylcarbamodithioate?
The canonical SMILES for (carbamoylamino) N-phenylcarbamodithioate is NC(=O)NSC(=S)Nc1ccccc1.
What is the InChIKey of (carbamoylamino) N-phenylcarbamodithioate?
The InChIKey is VCOHECSJWMSMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c9-7(12)11-14-8(13)10-6-4-2-1-3-5-6/h1-5H,(H,10,13)(H3,9,11,12).
What are the key properties of (carbamoylamino) N-phenylcarbamodithioate?
(carbamoylamino) N-phenylcarbamodithioate has a molecular weight of 227.31 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) N-phenylcarbamodithioate is sourced from PubChem (CID 174413845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).