N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine

C16H26N4O2S — CID 67839037

IUPACN-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine
SMILESCNN=CC(CC1CCCCC1)Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C16H26N4O2S/c1-17-18-11-13(9-12-7-5-4-6-8-12)23-16-19-14(21-2)10-15(20-16)22-3/h10-13,17H,4-9H2,1-3H3
InChIKeyMFQBRTHLAMRABK-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.13
Rot. Bonds8

About N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine

N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine (PubChem CID 67839037) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine.

Molecular Properties

Compound NameN-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine
PubChem CID67839037
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine
SMILESCNN=CC(CC1CCCCC1)Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C16H26N4O2S/c1-17-18-11-13(9-12-7-5-4-6-8-12)23-16-19-14(21-2)10-15(20-16)22-3/h10-13,17H,4-9H2,1-3H3
InChIKeyMFQBRTHLAMRABK-UHFFFAOYSA-N
XLogP3.13
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine?
The IUPAC name of N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine (CID 67839037) is N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine.
What is the SMILES notation for N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine?
The canonical SMILES for N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine is CNN=CC(CC1CCCCC1)Sc1nc(OC)cc(OC)n1.
What is the InChIKey of N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine?
The InChIKey is MFQBRTHLAMRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-17-18-11-13(9-12-7-5-4-6-8-12)23-16-19-14(21-2)10-15(20-16)22-3/h10-13,17H,4-9H2,1-3H3.
What are the key properties of N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine?
N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine has a molecular weight of 338.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine is sourced from PubChem (CID 67839037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).