1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea

C12H22N6S2 — CID 88721654

IUPAC1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea
SMILESCNC(=S)NCCCC(C)Cc1csc(N=C(N)N)n1
InChIInChI=1S/C12H22N6S2/c1-8(4-3-5-16-11(19)15-2)6-9-7-20-12(17-9)18-10(13)14/h7-8H,3-6H2,1-2H3,(H2,15,16,19)(H4,13,14,17,18)
InChIKeyMDSMKSTVSXBQBJ-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.10
Rot. Bonds7

About 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea

1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea (PubChem CID 88721654) has the molecular formula C12H22N6S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea
PubChem CID88721654
Molecular FormulaC12H22N6S2
Molecular Weight314.48 g/mol
Exact Mass314.13
IUPAC Name1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea
SMILESCNC(=S)NCCCC(C)Cc1csc(N=C(N)N)n1
InChIInChI=1S/C12H22N6S2/c1-8(4-3-5-16-11(19)15-2)6-9-7-20-12(17-9)18-10(13)14/h7-8H,3-6H2,1-2H3,(H2,15,16,19)(H4,13,14,17,18)
InChIKeyMDSMKSTVSXBQBJ-UHFFFAOYSA-N
XLogP1.10
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-(propylsulfamoyl)pentanimidamide
CID 12806001
4-(1-Propylpiperidin-3-yl)-1,3-thiazol-2-amine;dihydrochloride
CID 13823149
[2-[[4-(3,7-Dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
CID 155562529
2-Guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
CID 23330869
4-Heptyl-1,3-thiazol-2-amine
CID 24973504
4-Hexyl-1,3-thiazol-2-amine
CID 13934262
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-azaspiro[5.5]undecan-9-amine dihydrochloride
CID 131950234
4-(Butan-2-yl)-1,3-thiazol-2-amine
CID 13253356
4-(1-Propylpiperidin-3-yl)-1,3-thiazol-2-amine
CID 13823148
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea?
The IUPAC name of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea (CID 88721654) is 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea.
What is the SMILES notation for 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea?
The canonical SMILES for 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea is CNC(=S)NCCCC(C)Cc1csc(N=C(N)N)n1.
What is the InChIKey of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea?
The InChIKey is MDSMKSTVSXBQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6S2/c1-8(4-3-5-16-11(19)15-2)6-9-7-20-12(17-9)18-10(13)14/h7-8H,3-6H2,1-2H3,(H2,15,16,19)(H4,13,14,17,18).
What are the key properties of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea?
1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea has a molecular weight of 314.48 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea is sourced from PubChem (CID 88721654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).