1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

C15H30N2OS — CID 58004796

IUPAC1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCOCCCNC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H30N2OS/c1-11(2)13-7-6-12(3)10-14(13)17-15(19)16-8-5-9-18-4/h11-14H,5-10H2,1-4H3,(H2,16,17,19)/t12-,13+,14+/m1/s1
InChIKeyMXNSQPDNJCCPGI-RDBSUJKOSA-N
MW286.49 g/mol
LogP2.95
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (PubChem CID 58004796) has the molecular formula C15H30N2OS and a molecular weight of 286.49 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
PubChem CID58004796
Molecular FormulaC15H30N2OS
Molecular Weight286.49 g/mol
Exact Mass286.21
IUPAC Name1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCOCCCNC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H30N2OS/c1-11(2)13-7-6-12(3)10-14(13)17-15(19)16-8-5-9-18-4/h11-14H,5-10H2,1-4H3,(H2,16,17,19)/t12-,13+,14+/m1/s1
InChIKeyMXNSQPDNJCCPGI-RDBSUJKOSA-N
XLogP2.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (CID 58004796) is 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is COCCCNC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The InChIKey is MXNSQPDNJCCPGI-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-11(2)13-7-6-12(3)10-14(13)17-15(19)16-8-5-9-18-4/h11-14H,5-10H2,1-4H3,(H2,16,17,19)/t12-,13+,14+/m1/s1.
What are the key properties of 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea has a molecular weight of 286.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is sourced from PubChem (CID 58004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).