1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea

C14H30N2OS — CID 115687356

IUPAC1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCCCCCC(C)(C)CNC(=S)NC(C)COC
InChIInChI=1S/C14H30N2OS/c1-6-7-8-9-14(3,4)11-15-13(18)16-12(2)10-17-5/h12H,6-11H2,1-5H3,(H2,15,16,18)
InChIKeyOZIGGEFKDHLNAP-UHFFFAOYSA-N
MW274.47 g/mol
LogP3.09
Rot. Bonds9

About 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea

1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 115687356) has the molecular formula C14H30N2OS and a molecular weight of 274.47 g/mol. Its IUPAC name is 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID115687356
Molecular FormulaC14H30N2OS
Molecular Weight274.47 g/mol
Exact Mass274.21
IUPAC Name1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCCCCCC(C)(C)CNC(=S)NC(C)COC
InChIInChI=1S/C14H30N2OS/c1-6-7-8-9-14(3,4)11-15-13(18)16-12(2)10-17-5/h12H,6-11H2,1-5H3,(H2,15,16,18)
InChIKeyOZIGGEFKDHLNAP-UHFFFAOYSA-N
XLogP3.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 53.09
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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Related Compounds

1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
N-(1-methoxypropan-2-yl)-7-methyltridecan-7-amine
CID 130426441
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
CID 103601039
1-(1-methoxypropan-2-yl)-3-(4-methylhexan-2-yl)thiourea
CID 115662327
methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
CID 115577228
1-butyl-3-heptan-2-ylthiourea
CID 19650957
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
3-(1-methoxypropan-2-ylcarbamothioylamino)-N-methylpropanamide
CID 116508069
N-(2-methoxyethyl)-2-(1-methoxypropan-2-ylcarbamothioylamino)acetamide
CID 115573844

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea (CID 115687356) is 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea is CCCCCC(C)(C)CNC(=S)NC(C)COC.
What is the InChIKey of 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is OZIGGEFKDHLNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2OS/c1-6-7-8-9-14(3,4)11-15-13(18)16-12(2)10-17-5/h12H,6-11H2,1-5H3,(H2,15,16,18).
What are the key properties of 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea?
1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 274.47 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylheptyl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 115687356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).