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

C9H21N3S — CID 20849969

IUPAC1-amino-1-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)N(N)C(N)=S
InChIInChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)12(11)9(10)13/h7-8H,4-6,11H2,1-3H3,(H2,10,13)
InChIKeyQOSPZYPWQWXGPQ-UHFFFAOYSA-N
MW203.36 g/mol
LogP1.62
Rot. Bonds5

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

1-amino-1-(6-methylheptan-2-yl)thiourea (PubChem CID 20849969) has the molecular formula C9H21N3S and a molecular weight of 203.36 g/mol. Its IUPAC name is 1-amino-1-(6-methylheptan-2-yl)thiourea.

Molecular Properties

Compound Name1-amino-1-(6-methylheptan-2-yl)thiourea
PubChem CID20849969
Molecular FormulaC9H21N3S
Molecular Weight203.36 g/mol
Exact Mass203.15
IUPAC Name1-amino-1-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)N(N)C(N)=S
InChIInChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)12(11)9(10)13/h7-8H,4-6,11H2,1-3H3,(H2,10,13)
InChIKeyQOSPZYPWQWXGPQ-UHFFFAOYSA-N
XLogP1.62
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
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-1-(6-methylheptan-2-yl)thiourea?
The IUPAC name of 1-amino-1-(6-methylheptan-2-yl)thiourea (CID 20849969) is 1-amino-1-(6-methylheptan-2-yl)thiourea.
What is the SMILES notation for 1-amino-1-(6-methylheptan-2-yl)thiourea?
The canonical SMILES for 1-amino-1-(6-methylheptan-2-yl)thiourea is CC(C)CCCC(C)N(N)C(N)=S.
What is the InChIKey of 1-amino-1-(6-methylheptan-2-yl)thiourea?
The InChIKey is QOSPZYPWQWXGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)12(11)9(10)13/h7-8H,4-6,11H2,1-3H3,(H2,10,13).
What are the key properties of 1-amino-1-(6-methylheptan-2-yl)thiourea?
1-amino-1-(6-methylheptan-2-yl)thiourea has a molecular weight of 203.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(6-methylheptan-2-yl)thiourea is sourced from PubChem (CID 20849969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).