1-amino-3-[(2S)-2-methylheptyl]thiourea

C9H21N3S — CID 2376031

IUPAC1-amino-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NN
InChIInChI=1S/C9H21N3S/c1-3-4-5-6-8(2)7-11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)/t8-/m0/s1
InChIKeyLKQXRRITGZJATR-QMMMGPOBSA-N
MW203.35 g/mol
LogP1.54
Rot. Bonds6

About 1-amino-3-[(2S)-2-methylheptyl]thiourea

1-amino-3-[(2S)-2-methylheptyl]thiourea (PubChem CID 2376031) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-amino-3-[(2S)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(2S)-2-methylheptyl]thiourea
PubChem CID2376031
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name1-amino-3-[(2S)-2-methylheptyl]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NN
InChIInChI=1S/C9H21N3S/c1-3-4-5-6-8(2)7-11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)/t8-/m0/s1
InChIKeyLKQXRRITGZJATR-QMMMGPOBSA-N
XLogP1.54
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-2-methylheptyl]thiourea?
The IUPAC name of 1-amino-3-[(2S)-2-methylheptyl]thiourea (CID 2376031) is 1-amino-3-[(2S)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-amino-3-[(2S)-2-methylheptyl]thiourea?
The canonical SMILES for 1-amino-3-[(2S)-2-methylheptyl]thiourea is CCCCC[C@H](C)CNC(=S)NN.
What is the InChIKey of 1-amino-3-[(2S)-2-methylheptyl]thiourea?
The InChIKey is LKQXRRITGZJATR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H21N3S/c1-3-4-5-6-8(2)7-11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)/t8-/m0/s1.
What are the key properties of 1-amino-3-[(2S)-2-methylheptyl]thiourea?
1-amino-3-[(2S)-2-methylheptyl]thiourea has a molecular weight of 203.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2S)-2-methylheptyl]thiourea is sourced from PubChem (CID 2376031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).