1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea

C11H22N2OS — CID 115687378

IUPAC1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCC1(C)CCCO1
InChIInChI=1S/C11H22N2OS/c1-9(2)7-12-10(15)13-8-11(3)5-4-6-14-11/h9H,4-8H2,1-3H3,(H2,12,13,15)
InChIKeyNDHGJQPYWVKNCD-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.68
Rot. Bonds4

About 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea

1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 115687378) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID115687378
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCC1(C)CCCO1
InChIInChI=1S/C11H22N2OS/c1-9(2)7-12-10(15)13-8-11(3)5-4-6-14-11/h9H,4-8H2,1-3H3,(H2,12,13,15)
InChIKeyNDHGJQPYWVKNCD-UHFFFAOYSA-N
XLogP1.68
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.68
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-[(1-methylcyclopentyl)methyl]-3-(2-methylpropyl)thiourea
CID 115618766
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(2-methylpropyl)thiourea
CID 105413208
1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693770
1-(1-methylcyclopentyl)-3-(2-methylpropyl)thiourea
CID 115593471
2-methyl-N-[(2-methyloxetan-2-yl)methyl]propan-1-amine
CID 166557187
2-(azetidin-3-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide
CID 116678448
3,3-dimethyl-1-N-[(2-methyloxolan-2-yl)methyl]butane-1,2-diamine
CID 112556025
2-methoxy-3-[(2-methyloxolan-2-yl)methylcarbamoylamino]propanoic acid
CID 114144739
(2S)-2-amino-3,3-dimethyl-N-[(2-methyloxolan-2-yl)methyl]butanamide;hydrochloride
CID 119782236
2-methyl-5-[(2-methyloxolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 104686817
2-[1-(aminomethyl)cyclobutyl]-N-[(2-methyloxolan-2-yl)methyl]acetamide
CID 81169258
cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114092591

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea (CID 115687378) is 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCC1(C)CCCO1.
What is the InChIKey of 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is NDHGJQPYWVKNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(2)7-12-10(15)13-8-11(3)5-4-6-14-11/h9H,4-8H2,1-3H3,(H2,12,13,15).
What are the key properties of 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea?
1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 230.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115687378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).