2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C17H29N3S — CID 64977177

IUPAC2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCC1CCC(N(C)c2nc3c(s2)CCCC3NC)CC1
InChIInChI=1S/C17H29N3S/c1-4-12-8-10-13(11-9-12)20(3)17-19-16-14(18-2)6-5-7-15(16)21-17/h12-14,18H,4-11H2,1-3H3
InChIKeyOLKYZKSRKVRGHD-UHFFFAOYSA-N
MW307.51 g/mol
LogP4.14
Rot. Bonds4

About 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977177) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977177
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCC1CCC(N(C)c2nc3c(s2)CCCC3NC)CC1
InChIInChI=1S/C17H29N3S/c1-4-12-8-10-13(11-9-12)20(3)17-19-16-14(18-2)6-5-7-15(16)21-17/h12-14,18H,4-11H2,1-3H3
InChIKeyOLKYZKSRKVRGHD-UHFFFAOYSA-N
XLogP4.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977177) is 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCC1CCC(N(C)c2nc3c(s2)CCCC3NC)CC1.
What is the InChIKey of 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is OLKYZKSRKVRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-4-12-8-10-13(11-9-12)20(3)17-19-16-14(18-2)6-5-7-15(16)21-17/h12-14,18H,4-11H2,1-3H3.
What are the key properties of 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 307.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).