1-(carbamothioylamino)-3-phenylthiourea

C8H10N4S2 — CID 730662

IUPAC1-(carbamothioylamino)-3-phenylthiourea
SMILESNC(=S)NNC(=S)Nc1ccccc1
InChIInChI=1S/C8H10N4S2/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14)
InChIKeyFIHOHVWGFOGPAR-UHFFFAOYSA-N
MW226.33 g/mol
LogP0.72
Rot. Bonds1

About 1-(carbamothioylamino)-3-phenylthiourea

1-(carbamothioylamino)-3-phenylthiourea (PubChem CID 730662) has the molecular formula C8H10N4S2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 1-(carbamothioylamino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(carbamothioylamino)-3-phenylthiourea
PubChem CID730662
Molecular FormulaC8H10N4S2
Molecular Weight226.33 g/mol
Exact Mass226.03
IUPAC Name1-(carbamothioylamino)-3-phenylthiourea
SMILESNC(=S)NNC(=S)Nc1ccccc1
InChIInChI=1S/C8H10N4S2/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14)
InChIKeyFIHOHVWGFOGPAR-UHFFFAOYSA-N
XLogP0.72
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 50.72
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

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
1-Phenyl-5-mercaptotetrazole
CID 690730
1-Allyl-3-phenyl-2-thiourea
CID 1549745
Hydrazinecarbothioamide, N-phenyl-
CID 730679
1-Methyl-3-phenylthiourea
CID 698294
N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
4-Fluorophenylthiourea
CID 693061
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
4-(3-Chlorophenyl)thiosemicarbazide
CID 707050
(3-Fluorophenyl)thiourea
CID 2734799
5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525

Frequently Asked Questions

What is the IUPAC name of 1-(carbamothioylamino)-3-phenylthiourea?
The IUPAC name of 1-(carbamothioylamino)-3-phenylthiourea (CID 730662) is 1-(carbamothioylamino)-3-phenylthiourea.
What is the SMILES notation for 1-(carbamothioylamino)-3-phenylthiourea?
The canonical SMILES for 1-(carbamothioylamino)-3-phenylthiourea is NC(=S)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-(carbamothioylamino)-3-phenylthiourea?
The InChIKey is FIHOHVWGFOGPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14).
What are the key properties of 1-(carbamothioylamino)-3-phenylthiourea?
1-(carbamothioylamino)-3-phenylthiourea has a molecular weight of 226.33 g/mol, XLogP of 0.72, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-3-phenylthiourea is sourced from PubChem (CID 730662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).