1-heptyl-1-prop-2-enylthiourea

C11H22N2S — CID 20555248

IUPAC1-heptyl-1-prop-2-enylthiourea
SMILESC=CCN(CCCCCCC)C(N)=S
InChIInChI=1S/C11H22N2S/c1-3-5-6-7-8-10-13(9-4-2)11(12)14/h4H,2-3,5-10H2,1H3,(H2,12,14)
InChIKeyUZBNHCVZSTUGQN-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.69
Rot. Bonds8

About 1-heptyl-1-prop-2-enylthiourea

1-heptyl-1-prop-2-enylthiourea (PubChem CID 20555248) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 1-heptyl-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-heptyl-1-prop-2-enylthiourea
PubChem CID20555248
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name1-heptyl-1-prop-2-enylthiourea
SMILESC=CCN(CCCCCCC)C(N)=S
InChIInChI=1S/C11H22N2S/c1-3-5-6-7-8-10-13(9-4-2)11(12)14/h4H,2-3,5-10H2,1H3,(H2,12,14)
InChIKeyUZBNHCVZSTUGQN-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658
1,1-dibutylthiourea;zinc
CID 175070562
CID 22164562
CID 22164562
N-methyl-N-prop-2-enyloctadecan-1-amine;hydrochloride
CID 173181442
sodium N,N-dihexylcarbamodithioate
CID 23671974
di(hexacosyl)carbamodithioic acid
CID 154512280
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
N,N-bis(prop-2-enyl)undecan-1-amine
CID 10156078
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-prop-2-enylthiourea?
The IUPAC name of 1-heptyl-1-prop-2-enylthiourea (CID 20555248) is 1-heptyl-1-prop-2-enylthiourea.
What is the SMILES notation for 1-heptyl-1-prop-2-enylthiourea?
The canonical SMILES for 1-heptyl-1-prop-2-enylthiourea is C=CCN(CCCCCCC)C(N)=S.
What is the InChIKey of 1-heptyl-1-prop-2-enylthiourea?
The InChIKey is UZBNHCVZSTUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-3-5-6-7-8-10-13(9-4-2)11(12)14/h4H,2-3,5-10H2,1H3,(H2,12,14).
What are the key properties of 1-heptyl-1-prop-2-enylthiourea?
1-heptyl-1-prop-2-enylthiourea has a molecular weight of 214.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-prop-2-enylthiourea is sourced from PubChem (CID 20555248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).