1-amino-3-(6-methylheptan-2-yl)thiourea

C9H21N3S — CID 3844907

IUPAC1-amino-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)NN
InChIInChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)11-9(13)12-10/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13)
InChIKeyKAEZRJFLBCHKLZ-UHFFFAOYSA-N
MW203.36 g/mol
LogP1.54
Rot. Bonds5

About 1-amino-3-(6-methylheptan-2-yl)thiourea

1-amino-3-(6-methylheptan-2-yl)thiourea (PubChem CID 3844907) has the molecular formula C9H21N3S and a molecular weight of 203.36 g/mol. Its IUPAC name is 1-amino-3-(6-methylheptan-2-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(6-methylheptan-2-yl)thiourea
PubChem CID3844907
Molecular FormulaC9H21N3S
Molecular Weight203.36 g/mol
Exact Mass203.15
IUPAC Name1-amino-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)NN
InChIInChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)11-9(13)12-10/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13)
InChIKeyKAEZRJFLBCHKLZ-UHFFFAOYSA-N
XLogP1.54
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(6-methylheptan-2-yl)thiourea?
The IUPAC name of 1-amino-3-(6-methylheptan-2-yl)thiourea (CID 3844907) is 1-amino-3-(6-methylheptan-2-yl)thiourea.
What is the SMILES notation for 1-amino-3-(6-methylheptan-2-yl)thiourea?
The canonical SMILES for 1-amino-3-(6-methylheptan-2-yl)thiourea is CC(C)CCCC(C)NC(=S)NN.
What is the InChIKey of 1-amino-3-(6-methylheptan-2-yl)thiourea?
The InChIKey is KAEZRJFLBCHKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)11-9(13)12-10/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-amino-3-(6-methylheptan-2-yl)thiourea?
1-amino-3-(6-methylheptan-2-yl)thiourea has a molecular weight of 203.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(6-methylheptan-2-yl)thiourea is sourced from PubChem (CID 3844907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).