1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea

C14H28N2OS — CID 115629430

IUPAC1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea
SMILESCOCC(C)NC(=S)NCCC1CCCC(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-5-4-6-13(9-11)7-8-15-14(18)16-12(2)10-17-3/h11-13H,4-10H2,1-3H3,(H2,15,16,18)
InChIKeyCSJUAHXHJWTTRO-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.70
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea

1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea (PubChem CID 115629430) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea
PubChem CID115629430
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea
SMILESCOCC(C)NC(=S)NCCC1CCCC(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-5-4-6-13(9-11)7-8-15-14(18)16-12(2)10-17-3/h11-13H,4-10H2,1-3H3,(H2,15,16,18)
InChIKeyCSJUAHXHJWTTRO-UHFFFAOYSA-N
XLogP2.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[2-[(1S,3S)-3-methylcyclohexyl]ethyl]urea
CID 95628739
(2R)-2-amino-N-[2-(3-methylcyclohexyl)ethyl]propanamide
CID 78966012
1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea
CID 115625074
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
1-(2-cyclopentylethyl)-3-(2-methoxyethyl)thiourea
CID 115578349
(2S)-2-amino-3-methyl-N-[2-(3-methylcyclohexyl)ethyl]butanamide;hydrochloride
CID 119323315
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
CID 115577228
(2S)-1-[2-(3-methylcyclohexyl)ethylamino]propan-2-ol
CID 106932149
1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
CID 114095795
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
CID 103601039
N-[2-(3-methoxypropoxy)ethyl]-2-(3-methylcyclohexyl)ethanamine
CID 103179043

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea (CID 115629430) is 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea is COCC(C)NC(=S)NCCC1CCCC(C)C1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea?
The InChIKey is CSJUAHXHJWTTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11-5-4-6-13(9-11)7-8-15-14(18)16-12(2)10-17-3/h11-13H,4-10H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea?
1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea has a molecular weight of 272.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea is sourced from PubChem (CID 115629430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).