1-(methylamino)-3-phenylthiourea

C8H11N3S — CID 13456646

IUPAC1-(methylamino)-3-phenylthiourea
SMILESCNNC(=S)Nc1ccccc1
InChIInChI=1S/C8H11N3S/c1-9-11-8(12)10-7-5-3-2-4-6-7/h2-6,9H,1H3,(H2,10,11,12)
InChIKeyXLPNZLPUGORYLZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.11
Rot. Bonds2

About 1-(methylamino)-3-phenylthiourea

1-(methylamino)-3-phenylthiourea (PubChem CID 13456646) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(methylamino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(methylamino)-3-phenylthiourea
PubChem CID13456646
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-(methylamino)-3-phenylthiourea
SMILESCNNC(=S)Nc1ccccc1
InChIInChI=1S/C8H11N3S/c1-9-11-8(12)10-7-5-3-2-4-6-7/h2-6,9H,1H3,(H2,10,11,12)
InChIKeyXLPNZLPUGORYLZ-UHFFFAOYSA-N
XLogP1.11
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.11
H-Bond Donors ≤ 53
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

1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
CID 7096739
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-phenylthiourea?
The IUPAC name of 1-(methylamino)-3-phenylthiourea (CID 13456646) is 1-(methylamino)-3-phenylthiourea.
What is the SMILES notation for 1-(methylamino)-3-phenylthiourea?
The canonical SMILES for 1-(methylamino)-3-phenylthiourea is CNNC(=S)Nc1ccccc1.
What is the InChIKey of 1-(methylamino)-3-phenylthiourea?
The InChIKey is XLPNZLPUGORYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-9-11-8(12)10-7-5-3-2-4-6-7/h2-6,9H,1H3,(H2,10,11,12).
What are the key properties of 1-(methylamino)-3-phenylthiourea?
1-(methylamino)-3-phenylthiourea has a molecular weight of 181.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-phenylthiourea is sourced from PubChem (CID 13456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).