[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea

C10H12N4S2 — CID 30032207

IUPAC[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea
SMILESCc1ccc2sc(NNC(N)=S)nc2c1C
InChIInChI=1S/C10H12N4S2/c1-5-3-4-7-8(6(5)2)12-10(16-7)14-13-9(11)15/h3-4H,1-2H3,(H,12,14)(H3,11,13,15)
InChIKeyWLHDPNDYOBGRMS-UHFFFAOYSA-N
MW252.37 g/mol
LogP2.07
Rot. Bonds2

About [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea

[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea (PubChem CID 30032207) has the molecular formula C10H12N4S2 and a molecular weight of 252.37 g/mol. Its IUPAC name is [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea.

Molecular Properties

Compound Name[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea
PubChem CID30032207
Molecular FormulaC10H12N4S2
Molecular Weight252.37 g/mol
Exact Mass252.05
IUPAC Name[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea
SMILESCc1ccc2sc(NNC(N)=S)nc2c1C
InChIInChI=1S/C10H12N4S2/c1-5-3-4-7-8(6(5)2)12-10(16-7)14-13-9(11)15/h3-4H,1-2H3,(H,12,14)(H3,11,13,15)
InChIKeyWLHDPNDYOBGRMS-UHFFFAOYSA-N
XLogP2.07
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-Amino-6-methylbenzothiazole
CID 17335
Ska-31
CID 94880
2-Amino-4-methylbenzothiazole
CID 15132
2-Amino-5,6-dimethylbenzothiazole
CID 34757
6-Ethyl-1,3-benzothiazol-2-amine
CID 773093
4,6-Dimethyl-2-benzothiazolamine
CID 46372
6-Isopropyl-benzothiazol-2-ylamine
CID 600983
2-Benzothiazolamine, 4-(trifluoromethyl)-
CID 108937
2-Amino-4,7-dimethylbenzothiazole
CID 2049894
Benzothiazole, 2-hydrazinyl-4-methyl-
CID 88394
N-(2,3-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 853543
5-Methyl-2-benzothiazolamine
CID 26889

Frequently Asked Questions

What is the IUPAC name of [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea?
The IUPAC name of [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea (CID 30032207) is [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea.
What is the SMILES notation for [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea?
The canonical SMILES for [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea is Cc1ccc2sc(NNC(N)=S)nc2c1C.
What is the InChIKey of [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea?
The InChIKey is WLHDPNDYOBGRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S2/c1-5-3-4-7-8(6(5)2)12-10(16-7)14-13-9(11)15/h3-4H,1-2H3,(H,12,14)(H3,11,13,15).
What are the key properties of [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea?
[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea has a molecular weight of 252.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea is sourced from PubChem (CID 30032207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).