1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

C12H13F3N4S2 — CID 34555168

IUPAC1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NNC(=S)NC2CC2)c1
InChIInChI=1S/C12H13F3N4S2/c13-12(14,15)7-2-1-3-9(6-7)17-11(21)19-18-10(20)16-8-4-5-8/h1-3,6,8H,4-5H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyCDLBMGXONBXLMS-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.53
Rot. Bonds2

About 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea (PubChem CID 34555168) has the molecular formula C12H13F3N4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
PubChem CID34555168
Molecular FormulaC12H13F3N4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NNC(=S)NC2CC2)c1
InChIInChI=1S/C12H13F3N4S2/c13-12(14,15)7-2-1-3-9(6-7)17-11(21)19-18-10(20)16-8-4-5-8/h1-3,6,8H,4-5H2,(H2,16,18,20)(H2,17,19,21)
InChIKeyCDLBMGXONBXLMS-UHFFFAOYSA-N
XLogP2.53
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.53
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

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 153489287
6-N-cyclopropyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109093945
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 5214306
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2809373
N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide
CID 71482620
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea (CID 34555168) is 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea is FC(F)(F)c1cccc(NC(=S)NNC(=S)NC2CC2)c1.
What is the InChIKey of 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
The InChIKey is CDLBMGXONBXLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S2/c13-12(14,15)7-2-1-3-9(6-7)17-11(21)19-18-10(20)16-8-4-5-8/h1-3,6,8H,4-5H2,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea has a molecular weight of 334.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea is sourced from PubChem (CID 34555168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).