(3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea

C8H17N3S — CID 11412809

IUPAC(3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea
SMILESCC[C@H](C)NC(=S)/N=C/N(C)C
InChIInChI=1S/C8H17N3S/c1-5-7(2)10-8(12)9-6-11(3)4/h6-7H,5H2,1-4H3,(H,10,12)/b9-6+/t7-/m0/s1
InChIKeyDKTHWRRIQFOWHD-QCCBYXMRSA-N
MW187.31 g/mol
LogP1.25
Rot. Bonds3

About (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea

(3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea (PubChem CID 11412809) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea.

Molecular Properties

Compound Name(3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea
PubChem CID11412809
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name(3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea
SMILESCC[C@H](C)NC(=S)/N=C/N(C)C
InChIInChI=1S/C8H17N3S/c1-5-7(2)10-8(12)9-6-11(3)4/h6-7H,5H2,1-4H3,(H,10,12)/b9-6+/t7-/m0/s1
InChIKeyDKTHWRRIQFOWHD-QCCBYXMRSA-N
XLogP1.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea?
The IUPAC name of (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea (CID 11412809) is (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea.
What is the SMILES notation for (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea?
The canonical SMILES for (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea is CC[C@H](C)NC(=S)/N=C/N(C)C.
What is the InChIKey of (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea?
The InChIKey is DKTHWRRIQFOWHD-QCCBYXMRSA-N. The full InChI is InChI=1S/C8H17N3S/c1-5-7(2)10-8(12)9-6-11(3)4/h6-7H,5H2,1-4H3,(H,10,12)/b9-6+/t7-/m0/s1.
What are the key properties of (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea?
(3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea has a molecular weight of 187.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(2S)-butan-2-yl]-3-(dimethylaminomethylidene)thiourea is sourced from PubChem (CID 11412809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).