1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea

C13H19F3N6S2 — CID 20530381

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESNC(N)=Nc1nc(C2CCCC(NC(=S)NCC(F)(F)F)C2)cs1
InChIInChI=1S/C13H19F3N6S2/c14-13(15,16)6-19-11(23)20-8-3-1-2-7(4-8)9-5-24-12(21-9)22-10(17)18/h5,7-8H,1-4,6H2,(H2,19,20,23)(H4,17,18,21,22)
InChIKeyCQTRXWXXZQJMNR-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.10
Rot. Bonds4

About 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 20530381) has the molecular formula C13H19F3N6S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID20530381
Molecular FormulaC13H19F3N6S2
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESNC(N)=Nc1nc(C2CCCC(NC(=S)NCC(F)(F)F)C2)cs1
InChIInChI=1S/C13H19F3N6S2/c14-13(15,16)6-19-11(23)20-8-3-1-2-7(4-8)9-5-24-12(21-9)22-10(17)18/h5,7-8H,1-4,6H2,(H2,19,20,23)(H4,17,18,21,22)
InChIKeyCQTRXWXXZQJMNR-UHFFFAOYSA-N
XLogP2.10
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Cyclohexyl-1,3-thiazol-2-amine
CID 346930
4-[4-(Trifluoromethyl)cyclohexyl]-1,3-thiazol-2-amine
CID 112562131
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-azaspiro[5.5]undecan-9-amine dihydrochloride
CID 131950234
2-[4-(4,4-Difluorocyclohexyl)-1,3-thiazol-2-yl]guanidine
CID 136536293
2-[2-(2,2,2-Trifluoroethyl)-guanidino]-4-(4-[3-(2,2,2-trifluoroethyl)thioureido]butyl)thiazole
CID 20240509
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20530332
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 20530389
2-[2-(2,2,2-Trifluoroethyl)-guanidino]-4-(4-aminobutyl)thiazole
CID 21298710
2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine
CID 21298769
2-[2-(2,2,2-Trifluoroethyl)guanidino]-(4-isothiocyanatobutyl)thiazole
CID 21298789
2-[2-(2,2,2-Trifluoroethyl)guanidino]-4-[5-(3-cyano-2-methylguanidino)pentyl]thiazole
CID 21298804
1-[4-(3-Aminopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298821

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea (CID 20530381) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea is NC(N)=Nc1nc(C2CCCC(NC(=S)NCC(F)(F)F)C2)cs1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is CQTRXWXXZQJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N6S2/c14-13(15,16)6-19-11(23)20-8-3-1-2-7(4-8)9-5-24-12(21-9)22-10(17)18/h5,7-8H,1-4,6H2,(H2,19,20,23)(H4,17,18,21,22).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 380.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 20530381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).