1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea

C16H25N5O2S2 — CID 8768628

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C16H25N5O2S2/c1-11-4-2-3-5-12(11)17-15(24)20-19-14(22)13-10-25-16(18-13)21-6-8-23-9-7-21/h10-12H,2-9H2,1H3,(H,19,22)(H2,17,20,24)/t11-,12+/m1/s1
InChIKeyVPNACTHSYGSFBM-NEPJUHHUSA-N
MW383.54 g/mol
LogP1.67
Rot. Bonds3

About 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea

1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea (PubChem CID 8768628) has the molecular formula C16H25N5O2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea
PubChem CID8768628
Molecular FormulaC16H25N5O2S2
Molecular Weight383.54 g/mol
Exact Mass383.14
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C16H25N5O2S2/c1-11-4-2-3-5-12(11)17-15(24)20-19-14(22)13-10-25-16(18-13)21-6-8-23-9-7-21/h10-12H,2-9H2,1H3,(H,19,22)(H2,17,20,24)/t11-,12+/m1/s1
InChIKeyVPNACTHSYGSFBM-NEPJUHHUSA-N
XLogP1.67
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea (CID 8768628) is 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)c1csc(N2CCOCC2)n1.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea?
The InChIKey is VPNACTHSYGSFBM-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H25N5O2S2/c1-11-4-2-3-5-12(11)17-15(24)20-19-14(22)13-10-25-16(18-13)21-6-8-23-9-7-21/h10-12H,2-9H2,1H3,(H,19,22)(H2,17,20,24)/t11-,12+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea has a molecular weight of 383.54 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 8768628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).