1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea

C18H26N2O2S — CID 71885970

IUPAC1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C18H26N2O2S/c1-13(2)20-17(23)19-11-18(8-4-3-5-9-18)14-6-7-15-16(10-14)22-12-21-15/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,23)
InChIKeyHGHVLQHNDONVKF-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.49
Rot. Bonds4

About 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea

1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea (PubChem CID 71885970) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
PubChem CID71885970
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C18H26N2O2S/c1-13(2)20-17(23)19-11-18(8-4-3-5-9-18)14-6-7-15-16(10-14)22-12-21-15/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,23)
InChIKeyHGHVLQHNDONVKF-UHFFFAOYSA-N
XLogP3.49
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea
CID 71886517
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
4-acetyl-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 60578105
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
CID 60578104
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
CID 97024808
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703602

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea (CID 71885970) is 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea?
The InChIKey is HGHVLQHNDONVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-13(2)20-17(23)19-11-18(8-4-3-5-9-18)14-6-7-15-16(10-14)22-12-21-15/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea?
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea has a molecular weight of 334.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 71885970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).